propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate

C25H29NO7 — CID 24516801

About propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate

propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 24516801) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 24516801
• Molecular Formula: C25H29NO7
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.19
• IUPAC Name: propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
• SMILES: COc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1
• InChI: InChI=1S/C25H29NO7/c1-16(2)33-24(28)15-20(18-6-8-19(29-3)9-7-18)26-23(27)10-5-17-13-21(30-4)25-22(14-17)31-11-12-32-25/h5-10,13-14,16,20H,11-12,15H2,1-4H3,(H,26,27)/b10-5+
• InChIKey: NXMIDNGGJJKCFO-BJMVGYQFSA-N
• XLogP: 3.69
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 24516801) is propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1.

What is the InChIKey of propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is NXMIDNGGJJKCFO-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H29NO7/c1-16(2)33-24(28)15-20(18-6-8-19(29-3)9-7-18)26-23(27)10-5-17-13-21(30-4)25-22(14-17)31-11-12-32-25/h5-10,13-14,16,20H,11-12,15H2,1-4H3,(H,26,27)/b10-5+.

What are the key properties of propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?

propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 455.51 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 24516801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).